N-[2-(4-chlorophenyl)ethyl]-1-(4-fluorophenyl)-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase编号: 207608
• 分子式: C26H19ClFN3O
• 平均质量: 443.8999632
• 单一同位素质量: 443.12006814
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccc(cc1)F)C(=O)NCCc1ccc(Cl)cc1
• Canonical SMILES: Fc1ccc(cc1)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCCc1ccc(cc1)Cl
• InChI: InChI=1S/C26H19ClFN3O/c27-18-9-5-16(6-10-18)13-14-29-26(32)23-15-21-20-3-1-2-4-22(20)30-25(21)24(31-23)17-7-11-19(28)12-8-17/h1-12,15,30H,13-14H2,(H,29,32)
• InChIKey: HWKVFFGRFOYBHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chlorophenyl)ethyl]-1-(4-fluorophenyl)-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC传统名: N-[2-(4-chlorophenyl)ethyl]-1-(4-fluorophenyl)-9H-pyrido[3,4-b]indole-3-carboxamide

登记号

• PubChem SID: 164263518
• PubChem CID: 5577318

理论计算性质

• Acid pKa: 12.395386
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 6.126331
• LogD (pH = 7.4): 6.1263328
• Log P: 6.1263366
• 摩尔折射率: 124.0714 cm^3
• 极化性: 50.768078 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds